N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide

C22H14ClN3O3S2 — CID 45273120

IUPACN-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1oncc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClN3O3S2/c23-16-9-5-14(6-10-16)15-7-11-17(12-8-15)31(27,28)26-21-18(13-24-29-21)22-25-19-3-1-2-4-20(19)30-22/h1-13,26H
InChIKeyUQHSATIHBMYREX-UHFFFAOYSA-N
MW467.96 g/mol
LogP6.07
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide

N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide (PubChem CID 45273120) has the molecular formula C22H14ClN3O3S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide
PubChem CID45273120
Molecular FormulaC22H14ClN3O3S2
Molecular Weight467.96 g/mol
Exact Mass467.02
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1oncc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClN3O3S2/c23-16-9-5-14(6-10-16)15-7-11-17(12-8-15)31(27,28)26-21-18(13-24-29-21)22-25-19-3-1-2-4-20(19)30-22/h1-13,26H
InChIKeyUQHSATIHBMYREX-UHFFFAOYSA-N
XLogP6.07
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide (CID 45273120) is N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide is O=S(=O)(Nc1oncc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is UQHSATIHBMYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S2/c23-16-9-5-14(6-10-16)15-7-11-17(12-8-15)31(27,28)26-21-18(13-24-29-21)22-25-19-3-1-2-4-20(19)30-22/h1-13,26H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide?
N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 467.96 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 45273120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).